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{
"id": "mp-32625",
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{
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"created_at": "2022-09-04T14:41:06.195354Z",
"structure_string": "Li12 Fe12 Si12 O48\n1.0\n18.762327 -0.000665 0.000361\n-0.000292 8.223121 0.000117\n0.000106 0.000078 5.531243\nLi Fe Si O\n12 12 12 48\ndirect\n0.082245 0.571562 0.030894 Li\n0.085446 0.074697 0.472293 Li\n0.248498 0.924626 0.999911 Li\n0.251511 0.424688 0.499891 Li\n0.414540 0.574708 0.972272 Li\n0.417757 0.071529 0.530890 Li\n0.582231 0.928466 0.030895 Li\n0.585454 0.425290 0.472269 Li\n0.748486 0.575285 0.999897 Li\n0.751506 0.075391 0.499899 Li\n0.914550 0.925360 0.972301 Li\n0.917761 0.428405 0.530897 Li\n0.998092 0.248386 0.993999 Fe\n0.001898 0.751629 0.493994 Fe\n0.168630 0.747575 0.516337 Fe\n0.164835 0.249839 0.008543 Fe\n0.335163 0.749839 0.508549 Fe\n0.331430 0.247537 0.016205 Fe\n0.498147 0.251646 0.993994 Fe\n0.501852 0.748354 0.493983 Fe\n0.668566 0.752460 0.516253 Fe\n0.664883 0.250146 0.008558 Fe\n0.835167 0.750143 0.508504 Fe\n0.831413 0.252446 0.016211 Fe\n0.081989 0.901653 0.996901 Si\n0.083727 0.402453 0.508767 Si\n0.249471 0.595758 0.014059 Si\n0.250505 0.095847 0.514022 Si\n0.416280 0.902472 0.008748 Si\n0.418035 0.401619 0.496886 Si\n0.581946 0.598360 0.996874 Si\n0.583705 0.097526 0.508756 Si\n0.749494 0.904135 0.014036 Si\n0.750522 0.404253 0.514047 Si\n0.916287 0.597627 0.008759 Si\n0.918038 0.098292 0.496861 Si\n0.989320 0.985898 0.492925 O\n0.010663 0.014141 0.992925 O\n0.013349 0.517027 0.502213 O\n0.083205 0.276626 0.745894 O\n0.083420 0.278404 0.268183 O\n0.081974 0.775416 0.234824 O\n0.083541 0.777676 0.757946 O\n0.152280 0.015803 0.011274 O\n0.155064 0.514253 0.512081 O\n0.178441 0.483420 0.014697 O\n0.179983 0.981723 0.509371 O\n0.250544 0.223725 0.278928 O\n0.249436 0.218013 0.756128 O\n0.249500 0.723730 0.778917 O\n0.250604 0.718028 0.256119 O\n0.320032 0.481680 0.009358 O\n0.321600 0.983292 0.514704 O\n0.344945 0.014237 0.012076 O\n0.347703 0.515877 0.511288 O\n0.416466 0.277664 0.257864 O\n0.418031 0.275402 0.734886 O\n0.416578 0.778384 0.768137 O\n0.416782 0.776605 0.245968 O\n0.486650 0.017040 0.002216 O\n0.489330 0.514115 0.492915 O\n0.510666 0.485881 0.992913 O\n0.513343 0.982969 0.502219 O\n0.583191 0.223390 0.745978 O\n0.583395 0.221606 0.268138 O\n0.581961 0.724597 0.234865 O\n0.583535 0.722332 0.757875 O\n0.652285 0.484144 0.011287 O\n0.655053 0.985740 0.512081 O\n0.678414 0.016626 0.014702 O\n0.679973 0.518324 0.509366 O\n0.749415 0.281977 0.756095 O\n0.750522 0.276265 0.278876 O\n0.750584 0.781981 0.256185 O\n0.749479 0.776267 0.778882 O\n0.820031 0.018320 0.009371 O\n0.821563 0.516621 0.514692 O\n0.844922 0.485737 0.012081 O\n0.847714 0.984147 0.511278 O\n0.916452 0.222339 0.257945 O\n0.918016 0.224601 0.734864 O\n0.916559 0.721603 0.768153 O\n0.916773 0.723378 0.245942 O\n0.986654 0.482974 0.002215 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:52.216591Z",
"structure_string": "Ca4 Fe8 P12 O48\n1.0\n20.177256 0.000000 0.000000\n0.000000 6.475598 0.000000\n0.000000 6.278617 6.531513\nCa Fe P O\n4 8 12 48\ndirect\n0.923638 0.291131 0.069330 Ca\n0.076362 0.708869 0.930670 Ca\n0.423638 0.708869 0.430670 Ca\n0.576362 0.291131 0.569330 Ca\n0.788588 0.848726 0.092213 Fe\n0.211412 0.151274 0.907787 Fe\n0.288588 0.151274 0.407787 Fe\n0.711412 0.848726 0.592213 Fe\n0.595534 0.179413 0.222536 Fe\n0.404466 0.820587 0.777464 Fe\n0.095534 0.820587 0.277464 Fe\n0.904466 0.179413 0.722536 Fe\n0.620082 0.810956 0.106445 P\n0.379918 0.189044 0.893555 P\n0.120082 0.189044 0.393555 P\n0.879918 0.810956 0.606445 P\n0.752971 0.355805 0.088684 P\n0.247029 0.644195 0.911316 P\n0.252971 0.644195 0.411316 P\n0.747029 0.355805 0.588684 P\n0.947920 0.665018 0.217552 P\n0.052080 0.334982 0.782448 P\n0.447920 0.334982 0.282448 P\n0.552080 0.665018 0.717552 P\n0.999020 0.846385 0.217748 O\n0.000980 0.153615 0.782252 O\n0.499020 0.153615 0.282252 O\n0.500980 0.846385 0.717748 O\n0.977485 0.545447 0.134414 O\n0.022515 0.454553 0.865586 O\n0.477485 0.454553 0.365586 O\n0.522515 0.545447 0.634414 O\n0.797886 0.505730 0.128942 O\n0.202114 0.494270 0.871058 O\n0.297886 0.494270 0.371058 O\n0.702114 0.505730 0.628942 O\n0.200439 0.849384 0.236018 O\n0.799561 0.150616 0.763982 O\n0.700439 0.150616 0.263982 O\n0.299561 0.849384 0.736018 O\n0.924359 0.985595 0.418314 O\n0.075641 0.014405 0.581686 O\n0.424359 0.014405 0.081686 O\n0.575641 0.985595 0.918314 O\n0.600090 0.834199 0.261092 O\n0.399910 0.165801 0.738908 O\n0.100090 0.165801 0.238908 O\n0.899910 0.834199 0.761092 O\n0.785641 0.581984 0.390034 O\n0.214359 0.418016 0.609966 O\n0.285641 0.418016 0.109966 O\n0.714359 0.581984 0.890034 O\n0.300242 0.821594 0.422833 O\n0.699758 0.178406 0.577167 O\n0.800242 0.178406 0.077167 O\n0.199758 0.821594 0.922833 O\n0.608525 0.488482 0.226718 O\n0.391475 0.511518 0.773282 O\n0.108525 0.511518 0.273282 O\n0.891475 0.488482 0.726718 O\n0.891961 0.892748 0.061769 O\n0.108039 0.107252 0.938231 O\n0.391961 0.107252 0.438231 O\n0.608039 0.892748 0.561769 O\n0.917235 0.435727 0.430269 O\n0.082765 0.564273 0.569731 O\n0.417235 0.564273 0.069731 O\n0.582765 0.435727 0.930269 O\n0.693336 0.892045 0.047237 O\n0.306664 0.107955 0.952763 O\n0.193336 0.107955 0.452763 O\n0.806664 0.892045 0.547237 O\n",
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"id": "mp-1200350",
"created_at": "2022-09-04T14:42:40.371791Z",
"structure_string": "Na2 P6 H48 N8 O28\n1.0\n-5.969564 -3.652991 0.000000\n5.969564 -3.652991 0.000000\n0.556801 3.652991 19.572342\nNa P H N O\n2 6 48 8 28\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.825135 0.075135 0.750000 P\n0.174865 0.924865 0.250000 P\n0.001092 0.289949 0.630517 P\n0.159432 0.370575 0.869483 P\n0.998908 0.710051 0.369483 P\n0.840568 0.629425 0.130517 P\n0.345169 0.641962 0.400962 H\n0.741000 0.944207 0.099038 H\n0.654831 0.358038 0.599038 H\n0.259000 0.055793 0.900962 H\n0.579590 0.655522 0.414768 H\n0.740753 0.164821 0.085232 H\n0.420410 0.344478 0.585232 H\n0.259247 0.835179 0.914768 H\n0.669319 0.319424 0.396795 H\n0.422629 0.272523 0.103205 H\n0.330681 0.680576 0.603205 H\n0.577371 0.727477 0.896795 H\n0.218005 0.175876 0.138145 H\n0.537731 0.079860 0.361855 H\n0.781995 0.824124 0.861855 H\n0.462269 0.920140 0.638145 H\n0.580039 0.586779 0.298228 H\n0.788551 0.281811 0.201772 H\n0.419961 0.413221 0.701772 H\n0.211449 0.718189 0.798228 H\n0.355127 0.410873 0.242077 H\n0.668796 0.113050 0.257923 H\n0.644873 0.589127 0.757923 H\n0.331204 0.886950 0.742077 H\n0.556823 0.627456 0.214233 H\n0.913223 0.342590 0.285767 H\n0.443177 0.372544 0.785767 H\n0.086777 0.657410 0.714233 H\n0.400146 0.671849 0.265076 H\n0.906774 0.135070 0.234924 H\n0.599854 0.328151 0.734924 H\n0.093226 0.864930 0.765076 H\n0.779986 0.467985 0.002412 H\n0.965572 0.777574 0.497588 H\n0.220014 0.532015 0.997588 H\n0.034428 0.222426 0.502412 H\n0.168036 0.679831 0.057119 H\n0.122712 0.110917 0.442881 H\n0.831964 0.320169 0.942881 H\n0.877288 0.889083 0.557119 H\n0.246977 0.389195 0.462414 H\n0.426781 0.784563 0.037586 H\n0.753023 0.610805 0.537586 H\n0.573219 0.215437 0.962414 H\n0.332698 0.565713 0.079087 H\n0.986626 0.253611 0.420913 H\n0.667302 0.434287 0.920913 H\n0.013374 0.746389 0.579087 H\n0.470853 0.573181 0.254713 N\n0.818468 0.216140 0.245287 N\n0.529147 0.426819 0.745287 N\n0.181532 0.783860 0.754713 N\n0.289993 0.643814 0.042918 N\n0.100895 0.247075 0.457082 N\n0.710007 0.356186 0.957082 N\n0.899105 0.752925 0.542918 N\n0.058319 0.715128 0.191908 O\n0.023220 0.866411 0.308092 O\n0.941681 0.284872 0.808092 O\n0.976780 0.133589 0.691908 O\n0.395699 0.944387 0.276554 O\n0.167834 0.119145 0.223446 O\n0.604301 0.055613 0.723446 O\n0.832166 0.880855 0.776554 O\n0.933230 0.688796 0.064699 O\n0.124097 0.868531 0.435301 O\n0.066770 0.311204 0.935301 O\n0.875903 0.131469 0.564699 O\n0.722126 0.383101 0.130774 O\n0.752327 0.591352 0.369226 O\n0.277874 0.616899 0.869226 O\n0.247673 0.408648 0.630774 O\n0.092054 0.558671 0.350036 O\n0.708635 0.742018 0.149964 O\n0.907946 0.441329 0.649964 O\n0.291365 0.257982 0.850036 O\n0.467014 0.666929 0.438030 O\n0.728899 0.028985 0.061970 O\n0.532986 0.333071 0.561970 O\n0.271101 0.971015 0.938030 O\n0.266292 0.233435 0.095819 O\n0.637615 0.170473 0.404181 O\n0.733708 0.766565 0.904181 O\n0.362385 0.829527 0.595819 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P",
"density": 1.6345133021068607,
"density_atomic": 0.10777643671801188,
"volume": 853.6188688508081,
"volume_molar": 5.587622808273419,
"formula_full": "Na2 P6 H48 N8 O28",
"formula_reduced": "NaP3H24(N2O7)2",
"formula_anonymous": "AB3C4D14E24",
"energy": -531.89888303,
"energy_per_atom": -5.781509598152174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.77488303000007,
"band_gap": 4.8519,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0735422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.776000Z",
"spacegroup": 15
}
]
}